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Summary Geometry Related PDB entries

B5O

Summary

Name:	(6R)-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
Formula:	C22 H20 F3 N3 O2
Formal charge:	0
Formula weight:	415.408 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(6~{R})-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5~{H}-benzotriazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H20F3N3O2/c1-11(2)13-6-19-22(20(30)7-13)26-27-28(19)14-8-17(24)21(18(25)9-14)15-5-12(10-29)3-4-16(15)23/h3-5,8-9,11,13,29H,6-7,10H2,1-2H3/t13-/m1/s1
InChIKey	InChI	1.03	PDEIRWICIYOXPB-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1
SMILES	CACTVS	3.385	CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1
SMILES	OpenEye OEToolkits	2.0.6	CC(C)C1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1

223532

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