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Summary Geometry Related PDB entries

07N

Summary

Name:	2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
Formula:	C15 H15 Cl2 F N4 O3 S
Formal charge:	0
Formula weight:	421.274 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
OpenEye OEToolkits	1.7.2	2-[(3S,4R)-4-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-3-fluoranyl-piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1c(Cl)c(nc1C(=O)NC3C(F)CN(c2ncc(s2)C(=O)O)CC3)C
InChI	InChI	1.03	InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1
InChIKey	InChI	1.03	BGDGHNSKANYMHF-JGVFFNPUSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@@H]2F)c3sc(cn3)C(O)=O)c(Cl)c1Cl
SMILES	CACTVS	3.370	Cc1[nH]c(C(=O)N[CH]2CCN(C[CH]2F)c3sc(cn3)C(O)=O)c(Cl)c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN(C[C@@H]2F)c3ncc(s3)C(=O)O)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.2	Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2F)c3ncc(s3)C(=O)O)Cl)Cl

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PDB entries from 2024-09-18

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