3D structure for 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) (DB04758)

Mrv0541 02231217532D

39 41  0  0  1  0            999 V2000
    4.4449    5.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    6.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    4.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074    3.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074    2.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    1.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074    0.8485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6824    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -0.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    0.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    0.1341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824   -0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -1.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5074   -2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119   -3.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975   -4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259   -4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413   -5.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -4.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   -3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5844   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449   -1.2949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1574   -0.5804    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430   -0.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719   -0.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    3.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    4.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
 26 31  1  0  0  0  0
 21 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  2  0  0  0  0
  4 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04758

> <DATABASE_NAME>
drugbank

> <SMILES>
CCS(=O)(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1

> <INCHI_KEY>
FJGWLOKDOKYXMU-FCHUYYIVSA-N

> <FORMULA>
C26H33N7O5S

> <MOLECULAR_WEIGHT>
555.649

> <EXACT_MASS>
555.226387891

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9977781975287408

> <JCHEM_AVERAGE_POLARIZABILITY>
57.15499311997691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-2-ethanesulfonamido-3-(1H-indol-3-yl)propanamido]pentanediamide

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-1.0225408430201903

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.236268674283858

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.654869781212245

> <JCHEM_PKA_STRONGEST_BASIC>
11.4042213256472

> <JCHEM_POLAR_SURFACE_AREA>
213.11999999999998

> <JCHEM_REFRACTIVITY>
157.034

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-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 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) (DB04758)

Structure for 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) (DB04758)