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Summary Geometry Related PDB entries

A1C6O

Summary

Name:	(3'R)-1'-(1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one
Formula:	C23 H20 Cl F N4 O3
Formal charge:	0
Formula weight:	454.881 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3'R)-1'-(1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one
OpenEye OEToolkits	3.1.0.0	(4~{R})-6-chloranyl-5-fluoranyl-1'-[1-(phenylmethyl)pyrazol-4-yl]carbonyl-spiro[1~{H}-3,1-benzoxazine-4,3'-piperidine]-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc2NC(=O)OC3(CCCN(C3)C(=O)c3cn(Cc4ccccc4)nc3)c2c1F
InChI	InChI	1.06	InChI=1S/C23H20ClFN4O3/c24-17-7-8-18-19(20(17)25)23(32-22(31)27-18)9-4-10-28(14-23)21(30)16-11-26-29(13-16)12-15-5-2-1-3-6-15/h1-3,5-8,11,13H,4,9-10,12,14H2,(H,27,31)/t23-/m0/s1
InChIKey	InChI	1.06	RIFZPZCJVGZLLV-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1c(Cl)ccc2NC(=O)O[C@]3(CCCN(C3)C(=O)c4cnn(Cc5ccccc5)c4)c12
SMILES	CACTVS	3.385	Fc1c(Cl)ccc2NC(=O)O[C]3(CCCN(C3)C(=O)c4cnn(Cc5ccccc5)c4)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Cn2cc(cn2)C(=O)N3CCC[C@]4(C3)c5c(ccc(c5F)Cl)NC(=O)O4
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Cn2cc(cn2)C(=O)N3CCCC4(C3)c5c(ccc(c5F)Cl)NC(=O)O4

250835

PDB entries from 2026-03-18

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