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Summary Geometry Related PDB entries

6I1

Summary

Name:	pyren-1-yl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate
Formula:	C35 H26 N2 O7
Formal charge:	0
Formula weight:	586.59 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	pyren-1-yl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C35H26N2O7/c1-18-22(33(41)32-25(38)7-4-8-26(32)39)14-15-24-29(18)34(42)37(35(43)36(24)2)17-28(40)44-27-16-12-21-10-9-19-5-3-6-20-11-13-23(27)31(21)30(19)20/h3,5-6,9-16,38H,4,7-8,17H2,1-2H3
InChIKey	InChI	1.03	SFJMSYJSOPJDJE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(CC(=O)Oc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O
SMILES	CACTVS	3.385	CN1C(=O)N(CC(=O)Oc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)Oc3ccc4ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)Oc3ccc4ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O)O

222415

PDB entries from 2024-07-10

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