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Summary Geometry Related PDB entries

3SG

Summary

Name:	methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate
Formula:	C28 H22 F2 N4 O4
Formal charge:	0
Formula weight:	516.495 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate
OpenEye OEToolkits	1.9.2	methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoranylpyridin-4-yl)carbamoyl]phenyl]phenyl]carbonylamino]-4-fluoranyl-benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4c(NC(=O)c3ccc(c(c2cccc(C(=O)Nc1cc(C(=O)OC)ccc1F)c2)c3)CN)ccnc4
InChI	InChI	1.03	InChI=1S/C28H22F2N4O4/c1-38-28(37)19-7-8-22(29)25(13-19)34-26(35)17-4-2-3-16(11-17)21-12-18(5-6-20(21)14-31)27(36)33-24-9-10-32-15-23(24)30/h2-13,15H,14,31H2,1H3,(H,34,35)(H,32,33,36)
InChIKey	InChI	1.03	OZKJLTGMZXEHHT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc(F)c(NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)c1
SMILES	CACTVS	3.385	COC(=O)c1ccc(F)c(NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COC(=O)c1ccc(c(c1)NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)F
SMILES	OpenEye OEToolkits	1.9.2	COC(=O)c1ccc(c(c1)NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)F

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PDB entries from 2024-08-07

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