English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

F2K

Summary

Name:	(5~{S})-7-azanyl-5-(4-chlorophenyl)-2,4-bis(oxidanylidene)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
Formula:	C14 H9 Cl N4 O3
Formal charge:	0
Formula weight:	316.699 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(5~{S})-7-azanyl-5-(4-chlorophenyl)-2,4-bis(oxidanylidene)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H9ClN4O3/c15-7-3-1-6(2-4-7)9-8(5-16)11(17)22-13-10(9)12(20)18-14(21)19-13/h1-4,9H,17H2,(H2,18,19,20,21)/t9-/m0/s1
InChIKey	InChI	1.03	BQFPJAOKBASIPO-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=C(C#N)[C@H](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1
SMILES	CACTVS	3.385	NC1=C(C#N)[CH](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1[C@H]2C(=C(OC3=C2C(=O)NC(=O)N3)N)C#N)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C2C(=C(OC3=C2C(=O)NC(=O)N3)N)C#N)Cl

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon