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Summary Geometry Related PDB entries

A1H4O

Summary

Name:	1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine
Formula:	C19 H20 Cl2 N4
Formal charge:	0
Formula weight:	375.295 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H20Cl2N4/c1-19(22)5-7-25(8-6-19)12-9-16-18(24-10-12)14(11-23-16)13-3-2-4-15(20)17(13)21/h2-4,9-11,23H,5-8,22H2,1H3
InChIKey	InChI	1.06	SNJYYFZIOCXQLC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(N)CCN(CC1)c2cnc3c([nH]cc3c4cccc(Cl)c4Cl)c2
SMILES	CACTVS	3.385	CC1(N)CCN(CC1)c2cnc3c([nH]cc3c4cccc(Cl)c4Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cc3c(c(c[nH]3)c4cccc(c4Cl)Cl)nc2)N
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cc3c(c(c[nH]3)c4cccc(c4Cl)Cl)nc2)N

247947

PDB entries from 2026-01-21

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