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Summary Geometry Related PDB entries

EV5

Summary

Name:	(3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide
Formula:	C19 H27 Cl N4 O
Formal charge:	0
Formula weight:	362.897 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide
OpenEye OEToolkits	1.7.0	(3S)-3-(2-azanyl-5-chloro-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC1CCCCC1)CC(n2c3ccc(Cl)cc3nc2N)CC
SMILES_CANONICAL	CACTVS	3.370	CC[C@@H](CC(=O)NCC1CCCCC1)n2c(N)nc3cc(Cl)ccc23
SMILES	CACTVS	3.370	CC[CH](CC(=O)NCC1CCCCC1)n2c(N)nc3cc(Cl)ccc23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC[C@@H](CC(=O)NCC1CCCCC1)n2c3ccc(cc3nc2N)Cl
SMILES	OpenEye OEToolkits	1.7.0	CCC(CC(=O)NCC1CCCCC1)n2c3ccc(cc3nc2N)Cl
InChI	InChI	1.03	InChI=1S/C19H27ClN4O/c1-2-15(11-18(25)22-12-13-6-4-3-5-7-13)24-17-9-8-14(20)10-16(17)23-19(24)21/h8-10,13,15H,2-7,11-12H2,1H3,(H2,21,23)(H,22,25)/t15-/m0/s1
InChIKey	InChI	1.03	UKACQFCXAAAWAE-HNNXBMFYSA-N

222415

PDB entries from 2024-07-10

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