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Summary Geometry Related PDB entries

ML4

Summary

Name:	4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-phenylalanine
Synonyms:	(S)-2-Amino-3-(4-{5-[(2'-methyl-biphenyl-2-ylmethyl)-amino]-pyrazin-2-yl}-phenyl)-propionic acid
Formula:	C27 H26 N4 O2
Formal charge:	0
Formula weight:	438.521 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-phenylalanine
OpenEye OEToolkits	1.5.0	(2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)Cc4ccc(c1ncc(nc1)NCc2ccccc2c3ccccc3C)cc4
SMILES_CANONICAL	CACTVS	3.341	Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(C[C@H](N)C(O)=O)cc4
SMILES	CACTVS	3.341	Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(C[CH](N)C(O)=O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(cc4)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(cc4)CC(C(=O)O)N
InChI	InChI	1.03	InChI=1S/C27H26N4O2/c1-18-6-2-4-8-22(18)23-9-5-3-7-21(23)15-30-26-17-29-25(16-31-26)20-12-10-19(11-13-20)14-24(28)27(32)33/h2-13,16-17,24H,14-15,28H2,1H3,(H,30,31)(H,32,33)/t24-/m0/s1
InChIKey	InChI	1.03	LQRILFQFPLOLRC-DEOSSOPVSA-N

222415

数据于2024-07-10公开中

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