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Summary Geometry Related PDB entries

5MV

Summary

Name:	3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid
Formula:	C32 H27 Cl2 N3 O4
Formal charge:	0
Formula weight:	588.48 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
InChIKey	InChI	1.03	DNTVJEMGHBIUMW-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2cc(ccc2c1)c3cc(nn3[C@@H](C)c4ccc(cc4)C(=O)NCCC(O)=O)c5cc(Cl)cc(Cl)c5
SMILES	CACTVS	3.385	COc1ccc2cc(ccc2c1)c3cc(nn3[CH](C)c4ccc(cc4)C(=O)NCCC(O)=O)c5cc(Cl)cc(Cl)c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@@H](c1ccc(cc1)C(=O)NCCC(=O)O)n2c(cc(n2)c3cc(cc(c3)Cl)Cl)c4ccc5cc(ccc5c4)OC
SMILES	OpenEye OEToolkits	2.0.4	CC(c1ccc(cc1)C(=O)NCCC(=O)O)n2c(cc(n2)c3cc(cc(c3)Cl)Cl)c4ccc5cc(ccc5c4)OC

222415

数据于2024-07-10公开中

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