C7M

(2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM

Created:2005-12-08
Last modified:  2020-06-05

Help

Find related ligands:

Chemical Details

Formal Charge1
Atom Count67
Chiral Atom Count2
Bond Count70
Aromatic Bond Count18
2D diagram of C7M
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM
SynonymsINHIBITOR OF THROMBIN
Systematic Name (OpenEye OEToolkits)[5-chloro-2-(2,3-dihydro-1,2,3,4-tetrazol-1-yl)phenyl]methyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenyl-butan-2-yl]azanium
FormulaC25 H30 Cl N6 O4 S
Molecular Weight546.061
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c1ccc(OC)cc1)NCC(O)C(Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4C=NNN4
SMILESCACTVS3.341COc1ccc(cc1)[S](=O)(=O)NC[CH](O)[CH](Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4NNN=C4
SMILESOpenEye OEToolkits1.5.0COc1ccc(cc1)S(=O)(=O)NCC(C(Cc2ccccc2)[NH2+]Cc3cc(ccc3N4C=NNN4)Cl)O
Canonical SMILESCACTVS3.341 COc1ccc(cc1)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4NNN=C4
Canonical SMILESOpenEye OEToolkits1.5.0 COc1ccc(cc1)S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)[NH2+]Cc3cc(ccc3N4C=NNN4)Cl)O
InChIInChI1.03 InChI=1S/C25H29ClN6O4S/c1-36-21-8-10-22(11-9-21)37(34,35)29-16-25(33)23(13-18-5-3-2-4-6-18)27-15-19-14-20(26)7-12-24(19)32-17-28-30-31-32/h2-12,14,17,23,25,27,29-31,33H,13,15-16H2,1H3/p+1/t23-,25+/m0/s1
InChIKeyInChI1.03 LMFQPEFBZUDVPR-UKILVPOCSA-O

Related Resource References

Resource NameReference
PubChem 10062708