BioLiP

PDB

BioLiP

PDB CCD ID:

A1AWC

Number of entries in BioLiP:

Chemical formula:

C30 H35 N5 O3

InChI:

InChI=1S/C30H35N5O3/c31-28(32)33-12-5-1-2-6-13-35-14-11-29-24-19-9-10-22(36)26(24)38-27(29)25-20(17-30(29,37)23(35)16-19)15-18-7-3-4-8-21(18)34-25/h3-4,7-10,15,23,27,36-37H,1-2,5-6,11-14,16-17H2,(H4,31,32,33)/t23-,27+,29+,30-/m1/s1

InChIKey:

OXALQPRDLLCJNB-ANYDQABYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc3c(n2)C4C56CCN(C(C5(C3)O)Cc7c6c(c(cc7)O)O4)CCCCCCNC(=N)N
CACTVS 3.385	NC(=N)NCCCCCCN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2(O)Cc6cc7ccccc7nc46)c35
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\NCCCCCCN1CC[C@]23c4c5ccc(c4O[C@H]2c6c(cc7ccccc7n6)C[C@]3([C@H]1C5)O)O
CACTVS 3.385	NC(=N)NCCCCCCN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6cc7ccccc7nc46)c35
ACDLabs 12.01	N=C(N)NCCCCCCN1CCC23c4c5OC2c2nc6ccccc6cc2CC3(O)C1Cc4ccc5O

Name:

N-{6-[(4bS,8R,8aS,15bR)-1,8a-dihydroxy-5,6,8,8a,9,15b-hexahydro-7H-4,8-methano[1]benzofuro[3,2-c]pyrido[3,4-b]acridin-7-yl]hexyl}guanidine

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).