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Summary Geometry Related PDB entries

ME4

Summary

Name:	3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)CYCLOHEXYL)-1H-INDOLE-6-CARBOXAMIDE
Formula:	C27 H25 Cl N4 O3
Formal charge:	0
Formula weight:	488.965 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-chloro-N-[(1R,2S)-2-({[4-(2-oxopyridin-1(2H)-yl)phenyl]carbonyl}amino)cyclohexyl]-1H-indole-6-carboxamide
OpenEye OEToolkits	1.5.0	3-chloro-N-[(1R,2S)-2-[[4-(2-oxopyridin-1-yl)phenyl]carbonylamino]cyclohexyl]-1H-indole-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C=CC=CN1c2ccc(cc2)C(=O)NC5CCCCC5NC(=O)c3ccc4c(c3)ncc4Cl
SMILES_CANONICAL	CACTVS	3.341	Clc1c[nH]c2cc(ccc12)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4ccc(cc4)N5C=CC=CC5=O
SMILES	CACTVS	3.341	Clc1c[nH]c2cc(ccc12)C(=O)N[CH]3CCCC[CH]3NC(=O)c4ccc(cc4)N5C=CC=CC5=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)N[C@H]2CCCC[C@H]2NC(=O)c3ccc4c(c3)[nH]cc4Cl)N5C=CC=CC5=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NC2CCCCC2NC(=O)c3ccc4c(c3)[nH]cc4Cl)N5C=CC=CC5=O
InChI	InChI	1.03	InChI=1S/C27H25ClN4O3/c28-21-16-29-24-15-18(10-13-20(21)24)27(35)31-23-6-2-1-5-22(23)30-26(34)17-8-11-19(12-9-17)32-14-4-3-7-25(32)33/h3-4,7-16,22-23,29H,1-2,5-6H2,(H,30,34)(H,31,35)/t22-,23+/m0/s1
InChIKey	InChI	1.03	PMRPPULYFDNTHJ-XZOQPEGZSA-N

218853

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