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Summary Geometry Related PDB entries

A1IAB

Summary

Name:	1-[2,4-dimethyl-5-[(3~{R})-3-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrazol-3-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrol-3-yl]ethanone
Formula:	C22 H31 N5 O2
Formal charge:	0
Formula weight:	397.514 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[2,4-dimethyl-5-[(3~{R})-3-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrazol-3-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrol-3-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H31N5O2/c1-14-19(16(3)28)15(2)24-20(14)22(29)27-10-6-7-17(13-27)21-18(11-23-25-21)12-26-8-4-5-9-26/h11,17,24H,4-10,12-13H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKey	InChI	1.06	RNPPZNAWWLYWGC-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)c1c(C)[nH]c(c1C)C(=O)N2CCC[C@H](C2)c3n[nH]cc3CN4CCCC4
SMILES	CACTVS	3.385	CC(=O)c1c(C)[nH]c(c1C)C(=O)N2CCC[CH](C2)c3n[nH]cc3CN4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c([nH]c1C(=O)N2CCC[C@H](C2)c3c(c[nH]n3)CN4CCCC4)C)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c([nH]c1C(=O)N2CCCC(C2)c3c(c[nH]n3)CN4CCCC4)C)C(=O)C

250835

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