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Summary

Name:	(3S)-N-(4-chloro-3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
Formula:	C22 H36 Cl N5 O2
Formal charge:	0
Formula weight:	438.007 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-N-(4-chloro-3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
OpenEye OEToolkits	2.0.7	(3~{S})-~{N}-[4-chloranyl-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cc(C(=O)NCCN(CC)CC)c(Cl)cc1)N1CCC(C1)N(CC)CC
InChI	InChI	1.06	InChI=1S/C22H36ClN5O2/c1-5-26(6-2)14-12-24-21(29)19-15-17(9-10-20(19)23)25-22(30)28-13-11-18(16-28)27(7-3)8-4/h9-10,15,18H,5-8,11-14,16H2,1-4H3,(H,24,29)(H,25,30)/t18-/m0/s1
InChIKey	InChI	1.06	HXBOSXZAYFFVMO-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[C@@H](C2)N(CC)CC)ccc1Cl
SMILES	CACTVS	3.385	CCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[CH](C2)N(CC)CC)ccc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)CCNC(=O)c1cc(ccc1Cl)NC(=O)N2CC[C@@H](C2)N(CC)CC
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)CCNC(=O)c1cc(ccc1Cl)NC(=O)N2CCC(C2)N(CC)CC

222415

PDB entries from 2024-07-10

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