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Summary Geometry Related PDB entries

A1CQ0

Summary

Name:	4-chloro-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-phenyl-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:	C28 H28 Cl N5 O2
Formal charge:	0
Formula weight:	502.007 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-chloro-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-phenyl-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits	3.1.0.0	4-chloranyl-~{N}-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(CCNC(=O)c1cnc2c(c1Cl)c(nn2CCc1ccccc1)c1ccccc1)N1CCCC1
InChI	InChI	1.06	InChI=1S/C28H28ClN5O2/c29-25-22(28(36)30-15-13-23(35)33-16-7-8-17-33)19-31-27-24(25)26(21-11-5-2-6-12-21)32-34(27)18-14-20-9-3-1-4-10-20/h1-6,9-12,19H,7-8,13-18H2,(H,30,36)
InChIKey	InChI	1.06	DJVUDQJDGKLLLE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1c(cnc2n(CCc3ccccc3)nc(c4ccccc4)c12)C(=O)NCCC(=O)N5CCCC5
SMILES	CACTVS	3.385	Clc1c(cnc2n(CCc3ccccc3)nc(c4ccccc4)c12)C(=O)NCCC(=O)N5CCCC5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CCn2c3c(c(c(cn3)C(=O)NCCC(=O)N4CCCC4)Cl)c(n2)c5ccccc5
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CCn2c3c(c(c(cn3)C(=O)NCCC(=O)N4CCCC4)Cl)c(n2)c5ccccc5

248335

PDB entries from 2026-01-28

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