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Summary Geometry Related PDB entries

100

Summary

Name:	1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE
Formula:	C12 H8 Cl N5 O2
Formal charge:	0
Formula weight:	289.677 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2Z)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
OpenEye OEToolkits	1.5.0	(Z)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-1,2,3,4-tetrazol-5-yl)prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc2c(cc1)ncc2C(=O)\C=C(/O)c3nnnn3
InChI	InChI	1.03	InChI=1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4-
InChIKey	InChI	1.03	LKVXXMOMTRBUQI-WCIBSUBMSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=C\C(=O)c1c[nH]c2ccc(Cl)cc12)/c3n[nH]nn3
SMILES	CACTVS	3.385	OC(=CC(=O)c1c[nH]c2ccc(Cl)cc12)c3n[nH]nn3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.5	c1cc2c(cc1Cl)c(c[nH]2)C(=O)/C=C(/c3n[nH]nn3)\O
SMILES	OpenEye OEToolkits	1.7.5	c1cc2c(cc1Cl)c(c[nH]2)C(=O)C=C(c3n[nH]nn3)O

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건을2024-08-07부터공개중

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