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Summary Geometry Related PDB entries

A1A7B

Summary

Name:	(5S)-1-[(9H-pyrimido[4,5-b]indol-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one
Formula:	C18 H15 N5 O S
Formal charge:	0
Formula weight:	349.41 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(5S)-1-[(9H-pyrimido[4,5-b]indol-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-(9~{H}-pyrimido[4,5-b]indol-4-ylamino)-5-thiophen-2-yl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1CCC(N1Nc1ncnc2[NH]c3ccccc3c21)c1cccs1
InChI	InChI	1.06	InChI=1S/C18H15N5OS/c24-15-8-7-13(14-6-3-9-25-14)23(15)22-18-16-11-4-1-2-5-12(11)21-17(16)19-10-20-18/h1-6,9-10,13H,7-8H2,(H2,19,20,21,22)/t13-/m0/s1
InChIKey	InChI	1.06	YHCFJVVPYQTIHS-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CC[C@H](N1Nc2ncnc3[nH]c4ccccc4c23)c5sccc5
SMILES	CACTVS	3.385	O=C1CC[CH](N1Nc2ncnc3[nH]c4ccccc4c23)c5sccc5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)c3c([nH]2)ncnc3NN4[C@@H](CCC4=O)c5cccs5
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)c3c([nH]2)ncnc3NN4C(CCC4=O)c5cccs5

258735

PDB entries from 2026-08-26

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