PRD_002516
Summary
| Name: | cyclic peptide inhibitor 1 |
| Formula: | C111 H132 N23 O30 S |
| Fomular weight: | 2300.437 |
| Component type: | peptide-like |
| Polymer sequences: | DTY, PHE, TRP, GLY, ASN, LEU, HIS, TRP, TYR, TYR, GLU, GLN, PHE, ASP, SER, THR, CYS, ACE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R},6~{S},9~{S},12~{S},15~{S},18~{S},21~{S},24~{S},27~{S},30~{S},33~{S},36~{S},39~{S},45~{S},48~{S},51~{R})-39-(2-azanyl-2-oxidanylidene-ethyl)-18-(3-azanyl-3-oxidanylidene-propyl)-9-(hydroxymethyl)-12-(2-hydroxy-2-oxoethyl)-21-(3-hydroxy-3-oxopropyl)-24,27,51-tris[(4-hydroxyphenyl)methyl]-33-(1~{H}-imidazol-3-ium-4-ylmethyl)-30,45-bis(1~{H}-indol-3-ylmethyl)-36-(2-methylpropyl)-6-[(1~{R})-1-oxidanylethyl]-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecakis(oxidanylidene)-15,48-bis(phenylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-heptadecazacyclotetrapentacontane-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](Cc5ccc(O)cc5)NC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@H](Cc8ccc(O)cc8)NC(=O)[C@H](Cc9c[nH]c%10ccccc9%10)NC(=O)[C@H](Cc%11c[nH]c[nH+]%11)NC1=O)[C@@H](C)O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1NC(=O)[CH](CC(N)=O)NC(=O)CNC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](Cc5ccc(O)cc5)NC(=O)CSC[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc6ccccc6)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc7ccc(O)cc7)NC(=O)[CH](Cc8ccc(O)cc8)NC(=O)[CH](Cc9c[nH]c%10ccccc9%10)NC(=O)[CH](Cc%11c[nH]c[nH+]%11)NC1=O)[CH](C)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@H]1C(=O)N[C@@H](CSCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CC(=O)O)Cc2ccccc2)CCC(=O)N)CCC(=O)O)Cc3ccc(cc3)O)Cc4ccc(cc4)O)Cc5c[nH]c6c5cccc6)Cc7c[nH]c[nH+]7)CC(C)C)CC(=O)N)Cc8c[nH]c9c8cccc9)Cc1ccccc1)Cc1ccc(cc1)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC(=O)N)Cc2c[nH]c3c2cccc3)Cc4ccccc4)Cc5ccc(cc5)O)C(=O)O)C(C)O)CO)CC(=O)O)Cc6ccccc6)CCC(=O)N)CCC(=O)O)Cc7ccc(cc7)O)Cc8ccc(cc8)O)Cc9c[nH]c1c9cccc1)Cc1c[nH]c[nH+]1 |
