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

KK4

Summary

Name:	3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one
Formula:	C30 H28 N4 O3
Formal charge:	0
Formula weight:	492.568 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one
OpenEye OEToolkits	2.0.6	3-[(1~{E})-1-[8-[(4-methyl-2-propyl-benzimidazol-1-yl)methyl]-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1ON=C(N1)\C(=C2/c4c(COc3c2cccc3)cc(cc4)Cn5c(CCC)nc6c5cccc6C)C
InChI	InChI	1.03	InChI=1S/C30H28N4O3/c1-4-8-26-31-28-18(2)9-7-11-24(28)34(26)16-20-13-14-22-21(15-20)17-36-25-12-6-5-10-23(25)27(22)19(3)29-32-30(35)37-33-29/h5-7,9-15H,4,8,16-17H2,1-3H3,(H,32,33,35)/b27-19+
InChIKey	InChI	1.03	KWALRLFFHWLMRU-ZXVVBBHZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCc1nc2c(C)cccc2n1Cc3ccc4c(COc5ccccc5/C4=C(C)/C6=NOC(=O)N6)c3
SMILES	CACTVS	3.385	CCCc1nc2c(C)cccc2n1Cc3ccc4c(COc5ccccc5C4=C(C)C6=NOC(=O)N6)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCc1nc2c(cccc2n1Cc3ccc\4c(c3)COc5ccccc5/C4=C(\C)/C6=NOC(=O)N6)C
SMILES	OpenEye OEToolkits	2.0.6	CCCc1nc2c(cccc2n1Cc3ccc4c(c3)COc5ccccc5C4=C(C)C6=NOC(=O)N6)C

221371

PDB entries from 2024-06-19

PDB statistics

PDBj update info

Contact PDBj

numon