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Summary Geometry Related PDB entries

J6Q

Summary

Name:	(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
Formula:	C17 H16 Cl N3 O2
Formal charge:	0
Formula weight:	329.781 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H16ClN3O2/c1-10-7-11(3-5-14(10)18)13(9-17(22)23)12-4-6-16-15(8-12)19-20-21(16)2/h3-8,13H,9H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKey	InChI	1.03	KAYDCNXQTQFWMU-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)c(C)c3
SMILES	CACTVS	3.385	Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)c(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1Cl)[C@H](CC(=O)O)c2ccc3c(c2)nnn3C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1Cl)C(CC(=O)O)c2ccc3c(c2)nnn3C

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