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Summary Geometry Related PDB entries

A96

Summary

Name:	6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide
Formula:	C19 H11 Cl F3 N5 O2
Formal charge:	0
Formula weight:	433.771 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide
OpenEye OEToolkits	1.5.0	6-chloro-N-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]amino]-1,2-benzoxazole-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cc(ccc1)Nc3noc2c(c(Cl)ccc23)C(=O)Nc4cncnc4
SMILES_CANONICAL	CACTVS	3.341	FC(F)(F)c1cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1
SMILES	CACTVS	3.341	FC(F)(F)c1cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)
InChIKey	InChI	1.03	FEGRQUWSKADGSP-UHFFFAOYSA-N

246905

PDB entries from 2025-12-31

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