PRD_002277
Summary
| Name: | N-{(2S,4R)-2-[(1R)-3-amino-1-({N-[(2R)-2-{(1R)-1-[(N-{(2S)-2-[(1S)-3-amino-1-({N-[(3S,6R)-3-(3-amino-3-oxopropyl)-6-(hydroxymethyl)-5-oxo-3,4,5,6-tetrahydropyrazin-2-yl]-L-seryl-L-prolylglycyl}amino)-3-oxopropyl]-2,3-dihydro-1,3-thiazole-4-carbonyl}-L-alanyl)amino]-2-hydroxyethyl}-2,3-dihydro-1,3-thiazole-4-carbonyl]-L-seryl}amino)-3-oxopropyl]-1,3-oxazolidine-4-carbonyl}-L-alanyl-L-seryl-N-{(1S)-3-amino-1-[(2S)-4-{[(2S,3S)-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2,3-dihydro-1,3-thiazol-2-yl]-3-oxopropyl}-L-alaninamide |
| Formula: | C64 H93 N23 O25 S3 |
| Fomular weight: | 1680.757 |
| Component type: | peptide-like |
| Polymer sequences: | 9VA, SER, PRO, GLY, ASN, BB9, ALA, SER, BB9, SER, ASN, SER, ALA, SER, ALA, ASN, BB9, 9VD |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S,4R)-2-[(1R)-3-amino-1-({N-[(2R)-2-{(1R)-1-[(N-{(2S)-2-[(1S)-3-amino-1-({N-[(3S,6R)-3-(3-amino-3-oxopropyl)-6-(hydroxymethyl)-5-oxo-3,4,5,6-tetrahydropyrazin-2-yl]-L-seryl-L-prolylglycyl}amino)-3-oxopropyl]-2,3-dihydro-1,3-thiazole-4-carbonyl}-L-alanyl)amino]-2-hydroxyethyl}-2,3-dihydro-1,3-thiazole-4-carbonyl]-L-seryl}amino)-3-oxopropyl]-1,3-oxazolidine-4-carbonyl}-L-alanyl-L-seryl-N-{(1S)-3-amino-1-[(2S)-4-{[(2S,3S)-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2,3-dihydro-1,3-thiazol-2-yl]-3-oxopropyl}-L-alaninamide |
| OpenEye OEToolkits | 2.0.6 | 2-[(1~{S})-3-azanyl-1-[[(2~{S})-2-[[2-[(1~{S})-1-[[(2~{S})-2-[[2-[(1~{S})-3-azanyl-1-[2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S},5~{S})-2-(3-azanyl-3-oxidanylidene-propyl)-5-(hydroxymethyl)-6-oxidanylidene-2,5-dihydro-1~{H}-pyrazin-3-yl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-oxidanylidene-propyl]-3~{H}-1,3-thiazol-4-yl]carbonylamino]propanoyl]amino]-2-oxidanyl-ethyl]-3~{H}-1,3-thiazol-4-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-oxidanylidene-propyl]-~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{S})-3-azanyl-3-oxidanylidene-1-[4-[[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]-3~{H}-1,3-thiazol-2-yl]propyl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-4,5-dihydro-3~{H}-1,3-oxazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(=NC(CO)C(NC1CCC(=O)N)=O)NC(C(=O)N6C(C(=O)NCC(=O)NC(C2SC=C(N2)C(=O)NC(C(=O)NC(C5NC(C(=O)NC(C(=O)NC(C3OCC(N3)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C4NC(C(=O)NC(C=O)C(O)C)=CS4)CC(=O)N)C)CO)C)CC(=O)N)CO)=CS5)CO)C)CC(=O)N)CCC6)CO |
| InChI | InChI | 1.06 | InChI=1S/C64H97N23O25S3/c1-24(49(100)78-31(12-46(68)98)62-85-40(22-114-62)57(108)79-32(14-88)27(4)94)70-52(103)34(16-90)80-50(101)25(2)71-55(106)38-20-112-60(83-38)29(10-44(66)96)77-54(105)35(17-91)81-58(109)41-23-115-63(86-41)36(18-92)82-51(102)26(3)72-56(107)39-21-113-61(84-39)30(11-45(67)97)73-47(99)13-69-59(110)42-6-5-9-87(42)64(111)37(19-93)75-48-28(7-8-43(65)95)76-53(104)33(15-89)74-48/h14,21-38,42,60-63,83-86,89-94H,5-13,15-20H2,1-4H3,(H2,65,95)(H2,66,96)(H2,67,97)(H2,68,98)(H,69,110)(H,70,103)(H,71,106)(H,72,107)(H,73,99)(H,74,75)(H,76,104)(H,77,105)(H,78,100)(H,79,108)(H,80,101)(H,81,109)(H,82,102)/t24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-,37-,38+,42-,60?,61?,62?,63?/m0/s1 |
| InChIKey | InChI | 1.06 | CVYKRFQEFKBXPZ-YYWOOZEGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)[C@H](NC(=O)C1=CS[C](N1)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]2CO[C](N2)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)C3=CS[C](N3)[C@H](CO)NC(=O)[C@H](C)NC(=O)C4=CS[C](N4)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)NC6=N[C@@H](CO)C(=O)N[C@H]6CCC(N)=O)C=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](NC(=O)C1=CS[C](N1)[CH](CC(N)=O)NC(=O)[CH](C)NC(=O)[CH](CO)NC(=O)[CH](C)NC(=O)[CH]2CO[C](N2)[CH](CC(N)=O)NC(=O)[CH](CO)NC(=O)C3=CS[C](N3)[CH](CO)NC(=O)[CH](C)NC(=O)C4=CS[C](N4)[CH](CC(N)=O)NC(=O)CNC(=O)[CH]5CCCN5C(=O)[CH](CO)NC6=N[CH](CO)C(=O)N[CH]6CCC(N)=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]([C@@H](C=O)NC(=O)C1=CS[C](N1)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)C2CO[C](N2)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)C3=CS[C](N3)[C@H](CO)NC(=O)[C@H](C)NC(=O)C4=CS[C](N4)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)NC6=N[C@H](C(=O)N[C@H]6CCC(=O)N)CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C=O)NC(=O)C1=CS[C](N1)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CO[C](N2)C(CC(=O)N)NC(=O)C(CO)NC(=O)C3=CS[C](N3)C(CO)NC(=O)C(C)NC(=O)C4=CS[C](N4)C(CC(=O)N)NC(=O)CNC(=O)C5CCCN5C(=O)C(CO)NC6=NC(C(=O)NC6CCC(=O)N)CO)O |
