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Summary Geometry Related PDB entries

A1IAA

Summary

Name:	1-[5-[(3~{R})-3-[(1~{R})-1-azanylethyl]piperidin-1-yl]carbonyl-2-methyl-4-propyl-1~{H}-pyrrol-3-yl]ethanone
Formula:	C18 H29 N3 O2
Formal charge:	0
Formula weight:	319.442 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[5-[(3~{R})-3-[(1~{R})-1-azanylethyl]piperidin-1-yl]carbonyl-2-methyl-4-propyl-1~{H}-pyrrol-3-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H29N3O2/c1-5-7-15-16(13(4)22)12(3)20-17(15)18(23)21-9-6-8-14(10-21)11(2)19/h11,14,20H,5-10,19H2,1-4H3/t11-,14-/m1/s1
InChIKey	InChI	1.06	OWYUHPPXERUPEI-BXUZGUMPSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCc1c([nH]c(C)c1C(C)=O)C(=O)N2CCC[C@H](C2)[C@@H](C)N
SMILES	CACTVS	3.385	CCCc1c([nH]c(C)c1C(C)=O)C(=O)N2CCC[CH](C2)[CH](C)N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCc1c(c([nH]c1C(=O)N2CCC[C@H](C2)[C@@H](C)N)C)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CCCc1c(c([nH]c1C(=O)N2CCCC(C2)C(C)N)C)C(=O)C

250835

PDB entries from 2026-03-18

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