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

98L

Summary

Name:	3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
Formula:	C19 H14 Cl N3 O S
Formal charge:	0
Formula weight:	367.852 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
OpenEye OEToolkits	2.0.7	3-[[(2-chloranyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1cccc(c1)CNc1nc(Cl)nc2scc(c12)c1ccccc1
InChI	InChI	1.03	InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-5-4-8-14(24)9-12)16-15(11-25-18(16)23-19)13-6-2-1-3-7-13/h1-9,11,24H,10H2,(H,21,22,23)
InChIKey	InChI	1.03	MSGBLTMRTAWJCK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)c1
SMILES	CACTVS	3.385	Oc1cccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4cccc(c4)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4cccc(c4)O

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon