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

5C0

Summary

Name:	(2E)-3-[(6S,9R)-4-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-6,9-epiminocyclohepta[d]pyrimidin-10-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
Formula:	C21 H22 N4 O2
Formal charge:	0
Formula weight:	362.425 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-3-[(6S,9R)-4-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-6,9-epiminocyclohepta[d]pyrimidin-10-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c31c(ncnc1NC2CC2)C4CCC(C3)N4[C@H]=CC(=O)c5c(O)cccc5
InChI	InChI	1.03	InChI=1S/C21H22N4O2/c26-18-4-2-1-3-15(18)19(27)9-10-25-14-7-8-17(25)20-16(11-14)21(23-12-22-20)24-13-5-6-13/h1-4,9-10,12-14,17,26H,5-8,11H2,(H,22,23,24)/b10-9+/t14-,17+/m0/s1
InChIKey	InChI	1.03	RQOKOKQQGKYASH-FPBOJHQQSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccccc1C(=O)\C=C\N2[C@H]3CC[C@@H]2c4ncnc(NC5CC5)c4C3
SMILES	CACTVS	3.385	Oc1ccccc1C(=O)C=CN2[CH]3CC[CH]2c4ncnc(NC5CC5)c4C3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)C(=O)/C=C/N2[C@H]3CC[C@@H]2c4c(c(ncn4)NC5CC5)C3)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)C(=O)C=CN2C3CCC2c4c(c(ncn4)NC5CC5)C3)O

223532

數據於2024-08-07公開中

PDB statistics

PDBj update info

Contact PDBj

numon