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Summary Geometry Related PDB entries

ZBL

Summary

Name:	8-chloro-11-(1-beta-D-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
Formula:	C25 H27 Cl N2 O7
Formal charge:	0
Formula weight:	502.944 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-chloro-11-(1-beta-D-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
OpenEye OEToolkits	2.0.7	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[4-(13-chloranyl-6-oxidanyl-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc2CCc3cc(O)cnc3C(\c2cc1)=C1/CCN(CC1)C1OC(C(O)C(O)C1O)C(=O)O
InChI	InChI	1.06	InChI=1S/C25H27ClN2O7/c26-15-3-4-17-13(9-15)1-2-14-10-16(29)11-27-19(14)18(17)12-5-7-28(8-6-12)24-22(32)20(30)21(31)23(35-24)25(33)34/h3-4,9-11,20-24,29-32H,1-2,5-8H2,(H,33,34)/t20-,21-,22+,23-,24+/m0/s1
InChIKey	InChI	1.06	ABXRQJRQHLGUBH-OSFFKXSWSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CC\C(CC2)=C3/c4ccc(Cl)cc4CCc5cc(O)cnc35
SMILES	CACTVS	3.385	O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCC(CC2)=C3c4ccc(Cl)cc4CCc5cc(O)cnc35
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)CCc3cc(cnc3C2=C4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)CCc3cc(cnc3C2=C4CCN(CC4)C5C(C(C(C(O5)C(=O)O)O)O)O)O

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