3D structure for N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE (DB07651)

9547919
  -OEChem-10051721063D

57 58  0     1  0  0  0  0  0999 V2000
    4.3286    2.1526   -0.5464 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886    1.5291    1.7534 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332    0.4350    0.2599 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -1.1420   -2.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -4.3827    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    3.2016   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    2.8954   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    1.7387   -1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    2.3371    0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -2.0330   -0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.3157   -1.1905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -5.4384   -1.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -3.2685   -0.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6876   -3.4388    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    0.1558   -0.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5179    0.0349   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -2.3239    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -1.0649   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    0.9462   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -4.4029   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -1.1952    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -2.4495   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.2775    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -0.1653    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -1.4197   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764    0.8239    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    0.4851    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6671    2.2284   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    2.3111   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844    1.3275    1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    3.0707    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    2.6200    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    3.3935   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -3.2758   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -4.4031    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -3.4936    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.2205    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -0.9995   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    0.2370   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -1.8953    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    1.3819   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -1.0972    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -3.3338   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    0.7201    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221   -1.5183   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550   -0.5189    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370    2.5888   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -5.4408   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -6.2518   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2187    0.9771    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997    4.0773   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931    3.2760    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    4.2012   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    2.9821   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    3.7994   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971    4.0155   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    3.6583   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 56  1  0  0  0  0
  7 57  1  0  0  0  0
  9 29  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 40  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 41  1  0  0  0  0
 12 20  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  2  0  0  0  0
 28 47  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07651

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KPMMESISHWWXNM-ROUUACIJSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(C)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1

> <INCHI_KEY>
KPMMESISHWWXNM-ROUUACIJSA-N

> <FORMULA>
C21H24F2N3O6P

> <MOLECULAR_WEIGHT>
483.4023

> <EXACT_MASS>
483.137078437

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5959576739890529

> <JCHEM_AVERAGE_POLARIZABILITY>
44.56870110828342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(2S)-2-carbamoyl-2-[(2S)-2-acetamido-3-phenylpropanamido]ethyl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.6336987193333332

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.132252754373212

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.492682753458051

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9482231576078801

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
115.02060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE (DB07651)

Structure for N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE (DB07651)