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Summary Geometry Related PDB entries

X39

Summary

Name:	4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE
Formula:	C19 H21 Cl N6 O
Formal charge:	0
Formula weight:	384.863 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
OpenEye OEToolkits	1.6.1	4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)CNC(=O)C4(N)CCN(c2ncnc3c2ccn3)CC4
SMILES_CANONICAL	CACTVS	3.352	NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NCc4ccc(Cl)cc4
SMILES	CACTVS	3.352	NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NCc4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	c1cc(ccc1CNC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl
SMILES	OpenEye OEToolkits	1.6.1	c1cc(ccc1CNC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl
InChI	InChI	1.03	InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
InChIKey	InChI	1.03	XQPFDQVEBGYLHB-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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