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Summary Geometry Related PDB entries

K63

Summary

Name:	N-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-yl]-D-alanine
Formula:	C27 H22 F N3 O3
Formal charge:	0
Formula weight:	455.48 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-yl]-D-alanine
OpenEye OEToolkits	2.0.7	(2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoranyl-quinolin-4-yl]amino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(C)Nc1c2cc(F)ccc2nc(c1C#N)c1ccc(cc1)c1ccccc1OCC
InChI	InChI	1.03	InChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1
InChIKey	InChI	1.03	SXFYSRMCZRZBKE-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[C@H](C)C(O)=O)c3C#N
SMILES	CACTVS	3.385	CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[CH](C)C(O)=O)c3C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccccc1c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)N[C@H](C)C(=O)O)C#N
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccccc1c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)NC(C)C(=O)O)C#N

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PDB entries from 2024-07-17

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