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Summary Geometry Related PDB entries

RPR

Summary

Name:	3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER
Synonyms:	RPR128515
Formula:	C27 H30 N4 O3
Formal charge:	0
Formula weight:	458.552 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	methyl (2R,3R)-3-({[3'-(aminomethyl)biphenyl-4-yl]carbonyl}amino)-2-(3-carbamimidoylbenzyl)butanoate
OpenEye OEToolkits	1.5.0	methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]phenyl]carbonylamino]-2-[(3-carbamimidoylphenyl)methyl]butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC)C(Cc1cc(C(=[N@H])N)ccc1)C(NC(=O)c3ccc(c2cccc(c2)CN)cc3)C
SMILES_CANONICAL	CACTVS	3.341	COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c2ccc(cc2)c3cccc(CN)c3
SMILES	CACTVS	3.341	COC(=O)[CH](Cc1cccc(c1)C(N)=N)[CH](C)NC(=O)c2ccc(cc2)c3cccc(CN)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H]([C@@H](Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN
SMILES	OpenEye OEToolkits	1.5.0	CC(C(Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN
InChI	InChI	1.03	InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
InChIKey	InChI	1.03	XFKVLKLCLYJKNF-MZNJEOGPSA-N

225158

PDB entries from 2024-09-18

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