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Summary Geometry Related PDB entries

J07

Summary

Name:	4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
Formula:	C20 H23 Cl N6 O
Formal charge:	0
Formula weight:	398.889 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
OpenEye OEToolkits	1.5.0	4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-ethyl-piperidine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCC)N4CCC(Nc1ncc(Cl)c(n1)c3c2ccccc2nc3)CC4
SMILES_CANONICAL	CACTVS	3.341	CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34
SMILES	CACTVS	3.341	CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl
SMILES	OpenEye OEToolkits	1.5.0	CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl
InChI	InChI	1.03	InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)
InChIKey	InChI	1.03	ARMFMDYRYOKSOW-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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