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Summary Geometry Related PDB entries

S7X

Summary

Name:	1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide
Formula:	C22 H21 Cl F N5 O3
Formal charge:	0
Formula weight:	457.885 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide
OpenEye OEToolkits	2.0.7	1-[2-[(2~{S})-2-[(3-chloranyl-2-fluoranyl-phenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(CNC(=O)C2CCCN2C(=O)Cn2nc(c3ccccc32)C(N)=O)c1F
InChI	InChI	1.06	InChI=1S/C22H21ClFN5O3/c23-15-7-3-5-13(19(15)24)11-26-22(32)17-9-4-10-28(17)18(30)12-29-16-8-2-1-6-14(16)20(27-29)21(25)31/h1-3,5-8,17H,4,9-12H2,(H2,25,31)(H,26,32)/t17-/m0/s1
InChIKey	InChI	1.06	CNXBYALMVOPTMF-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3F)c4ccccc14
SMILES	CACTVS	3.385	NC(=O)c1nn(CC(=O)N2CCC[CH]2C(=O)NCc3cccc(Cl)c3F)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(nn2CC(=O)N3CCC[C@H]3C(=O)NCc4cccc(c4F)Cl)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(nn2CC(=O)N3CCCC3C(=O)NCc4cccc(c4F)Cl)C(=O)N

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