3D structure for S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE (DB07602)

46937083
  -OEChem-10051721053D

50 52  0     1  0  0  0  0  0999 V2000
    5.6706    1.1879    1.2193 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351   -1.9796    0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105    2.4312   -1.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5643    1.8005   -0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.4156    0.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    0.6267    0.5249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -3.3485   -0.5563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -1.4218   -0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   -0.8117   -0.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613   -1.2787    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -1.1448    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    0.2682    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -0.5386    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -2.6313   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -0.1828    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395   -0.7330    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2435    0.3108    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -2.4834   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.8543    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267    0.2528   -0.3849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4252   -3.2128   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    1.5925    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740   -2.7049   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    1.5512   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645    2.6063    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    1.5382   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4240    3.5660    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7731    2.4978   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0783    3.5117   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    0.6183    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.0934    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    0.5111    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -1.0041    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -0.5493   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240   -0.6912    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9772    0.8348    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    0.5566    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110    0.0196   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -3.0301   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -4.2593   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193    0.8857    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -3.2880   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -1.7057   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9767   -0.9002   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    2.6601    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838    0.7670   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    4.3554    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2804    2.4576   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8250    4.2592   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554    3.2659   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  1  0  0  0  0
  3 50  1  0  0  0  0
  4 24  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 41  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  2  0  0  0  0
  8 16  2  0  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 21  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07602

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CSCCC(=O)NC1=CC2=C(C=C1)N=CN=C2NC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1

> <INCHI_KEY>
NLVZTRZPMRTVRC-INIZCTEOSA-N

> <FORMULA>
C20H21N5O3S

> <MOLECULAR_WEIGHT>
411.477

> <EXACT_MASS>
411.136510253

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005533646555428762

> <JCHEM_AVERAGE_POLARIZABILITY>
42.82869645116086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(2-{[4-(phenylamino)quinazolin-6-yl]carbamoyl}ethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.12289834619463987

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.931634913849196

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7544773202985628

> <JCHEM_PKA_STRONGEST_BASIC>
9.141661683043539

> <JCHEM_POLAR_SURFACE_AREA>
130.23

> <JCHEM_REFRACTIVITY>
113.52729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 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 S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE (DB07602)

Structure for S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE (DB07602)