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Summary Geometry Related PDB entries

5DV

Summary

Name:	methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate
Formula:	C20 H19 Cl N3 O3 P
Formal charge:	0
Formula weight:	415.81 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate
OpenEye OEToolkits	1.9.2	5-chloranyl-3-[[3-(2-cyanoethyl)-5-methyl-phenyl]-methoxy-phosphoryl]-1H-indole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CCCc1cc(cc(c1)C)P(OC)(=O)c3c2cc(Cl)ccc2nc3C(=O)N
InChI	InChI	1.03	InChI=1S/C20H19ClN3O3P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h5-6,8-11,24H,3-4H2,1-2H3,(H2,23,25)/t28-/m1/s1
InChIKey	InChI	1.03	KJQCBIWCQKNBKR-MUUNZHRXSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[P@](=O)(c1cc(C)cc(CCC#N)c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
SMILES	CACTVS	3.385	CO[P](=O)(c1cc(C)cc(CCC#N)c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1)[P@](=O)(c2c3cc(ccc3[nH]c2C(=O)N)Cl)OC)CCC#N
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1)P(=O)(c2c3cc(ccc3[nH]c2C(=O)N)Cl)OC)CCC#N

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건을2024-07-17부터공개중

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