![A1I A1I](https://data.pdbj.org/pdbjplus/data/cc/svg/A1I.svg) | A1I | Name: | N-(cyclopent-3-ene-1-carbonyl)-L-histidine | Formula: | C12 H15 N3 O3 | SMILES: | O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1 | InChi: | InChI=1S/C12H15N3O3/c16-11(8-3-1-2-4-8)15-10(12(17)18)5-9-6-13-7-14-9/h1-2,6-8,10H,3-5H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1 | Definition date: | 2021-11-04 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | N-(cyclopent-3-ene-1-carbonyl)-L-histidine |
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![6IB 6IB](https://data.pdbj.org/pdbjplus/data/cc/svg/6IB.svg) | 6IB | Name: | 2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine | Formula: | C32 H45 N3 O3 | SMILES: | CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1 | InChi: | InChI=1S/C32H45N3O3/c1-33-14-11-23-7-9-30(36-4)26(17-23)21-28-19-25(13-16-35-3)20-29(32(28)38-6)22-27-18-24(12-15-34-2)8-10-31(27)37-5/h7-10,17-20,33-35H,11-16,21-22H2,1-6H3 | Definition date: | 2021-09-15 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | 2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine |
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![466 466](https://data.pdbj.org/pdbjplus/data/cc/svg/466.svg) | 466 | Name: | N-[6-(3-ethoxyphenyl)-1H-indazol-3-yl]benzamide | Formula: | C22 H19 N3 O2 | SMILES: | CCOc1cccc(c1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2 | InChi: | InChI=1S/C22H19N3O2/c1-2-27-18-10-6-9-16(13-18)17-11-12-19-20(14-17)24-25-21(19)23-22(26)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H2,23,24,25,26) | Definition date: | 2021-06-28 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | ~{N}-[6-(3-ethoxyphenyl)-1~{H}-indazol-3-yl]benzamide |
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![48J 48J](https://data.pdbj.org/pdbjplus/data/cc/svg/48J.svg) | 48J | Name: | dihydroxyacetic acid | Formula: | C2 H4 O4 | SMILES: | O=C(O)C(O)O | InChi: | InChI=1S/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6) | Synonyms: | glyoxylate hydrate | Definition date: | 2021-07-08 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | dihydroxyacetic acid |
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![H8F H8F](https://data.pdbj.org/pdbjplus/data/cc/svg/H8F.svg) | H8F | Name: | 2-(aminomethyl)-3,5-ditert-butyl-phenol | Formula: | C15 H25 N O | SMILES: | CC(C)(C)c1cc(O)c(CN)c(c1)C(C)(C)C | InChi: | InChI=1S/C15H25NO/c1-14(2,3)10-7-12(15(4,5)6)11(9-16)13(17)8-10/h7-8,17H,9,16H2,1-6H3 | Definition date: | 2020-11-25 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | 2-(aminomethyl)-3,5-di~{tert}-butyl-phenol |
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![H8O H8O](https://data.pdbj.org/pdbjplus/data/cc/svg/H8O.svg) | H8O | Name: | (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol | Formula: | C17 H16 F6 N2 O | SMILES: | O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F | InChi: | InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m0/s1 | Definition date: | 2020-11-27 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | (~{S})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol |
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![H96 H96](https://data.pdbj.org/pdbjplus/data/cc/svg/H96.svg) | H96 | Name: | [2,7-dimethoxy-9-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol | Formula: | C21 H24 N2 O3 S | SMILES: | COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]4CCNC4)c2c1 | InChi: | InChI=1S/C21H24N2O3S/c1-25-15-3-4-19-17(8-15)21(27-12-13-5-6-22-10-13)18-9-16(26-2)7-14(11-24)20(18)23-19/h3-4,7-9,13,22,24H,5-6,10-12H2,1-2H3/t13-/m1/s1 | Definition date: | 2020-12-01 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | [2,7-dimethoxy-9-[[(3~{R})-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol |
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![SJ2 SJ2](https://data.pdbj.org/pdbjplus/data/cc/svg/SJ2.svg) | SJ2 | Name: | ~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide | Formula: | C9 H20 N4 O2 | SMILES: | CN([CH](CO)CCCNC(N)=N)C(C)=O | InChi: | InChI=1S/C9H20N4O2/c1-7(15)13(2)8(6-14)4-3-5-12-9(10)11/h8,14H,3-6H2,1-2H3,(H4,10,11,12)/t8-/m0/s1 | Definition date: | 2020-11-16 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | ~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide |
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![3I0 3I0](https://data.pdbj.org/pdbjplus/data/cc/svg/3I0.svg) | 3I0 | Name: | 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid | Formula: | C10 H9 N O7 S2 | SMILES: | O=S(=O)(O)c1cc2cc(cc(O)c2c(N)c1)S(=O)(=O)O | InChi: | InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18) | Definition date: | 2021-07-05 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid |
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![3IE 3IE](https://data.pdbj.org/pdbjplus/data/cc/svg/3IE.svg) | 3IE | Name: | (2~{S})-1-methoxypropan-2-amine | Formula: | C4 H11 N O | SMILES: | COC[CH](C)N | InChi: | InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/t4-/m0/s1 | Definition date: | 2021-06-25 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | (2~{S})-1-methoxypropan-2-amine |
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![3IK 3IK](https://data.pdbj.org/pdbjplus/data/cc/svg/3IK.svg) | 3IK | Name: | (2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine | Formula: | C15 H33 N O5 | SMILES: | COCCOC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)N | InChi: | InChI=1S/C15H33NO5/c1-12(16)8-19-14(3)10-21-15(4)11-20-13(2)9-18-7-6-17-5/h12-15H,6-11,16H2,1-5H3/t12-,13+,14-,15+/m1/s1 | Definition date: | 2021-06-25 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | (2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine |
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![3IZ 3IZ](https://data.pdbj.org/pdbjplus/data/cc/svg/3IZ.svg) | 3IZ | Name: | (2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine | Formula: | C12 H27 N O4 | SMILES: | COCCOC[CH](C)OC[CH](C)OC[CH](C)N | InChi: | InChI=1S/C12H27NO4/c1-10(13)7-16-12(3)9-17-11(2)8-15-6-5-14-4/h10-12H,5-9,13H2,1-4H3/t10-,11-,12-/m1/s1 | Definition date: | 2021-06-26 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | (2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine |
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![UGH UGH](https://data.pdbj.org/pdbjplus/data/cc/svg/UGH.svg) | UGH | Name: | WR-1065 | Formula: | C5 H14 N2 S | SMILES: | NCCCNCCS | InChi: | InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2 | Definition date: | 2021-02-16 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | 2-(3-azanylpropylamino)ethanethiol |
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![SKN SKN](https://data.pdbj.org/pdbjplus/data/cc/svg/SKN.svg) | SKN | Name: | ((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid | Formula: | C24 H27 B N4 O4 | SMILES: | CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1 | InChi: | InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1 | Synonyms: | [(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid | Definition date: | 2020-11-23 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | [(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid |
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![8YI 8YI](https://data.pdbj.org/pdbjplus/data/cc/svg/8YI.svg) | 8YI | Name: | (2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid | Formula: | C10 H11 N3 O2 | SMILES: | O=C(O)C(Cc1[NH]cnc1)n1cccc1 | InChi: | InChI=1S/C10H11N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h1-4,6-7,9H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1 | Definition date: | 2021-10-01 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | (2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid |
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![92W 92W](https://data.pdbj.org/pdbjplus/data/cc/svg/92W.svg) | 92W | Name: | 2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one | Formula: | C18 H24 N4 O3 S | SMILES: | O=S(=O)(c1cccc2cncc(C)c21)N1CCCN(CC1C)C(=O)CN | InChi: | InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1 | Definition date: | 2021-10-04 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | 2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one |
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![93I 93I](https://data.pdbj.org/pdbjplus/data/cc/svg/93I.svg) | 93I | Name: | 7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one | Formula: | C21 H24 N4 O2 | SMILES: | CC(Nc1ccccc1)C1=CC(C)=CN2C1=NC(=CC2=O)N1CCOCC1 | InChi: | InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3/t16-/m1/s1 | Definition date: | 2021-10-04 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | (5R)-9-[(1R)-1-anilinoethyl]-7-methyl-2-(morpholin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one |
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![4RH 4RH](https://data.pdbj.org/pdbjplus/data/cc/svg/4RH.svg) | 4RH | Name: | (2~{R})-1-(2-methoxyethoxy)propan-2-amine | Formula: | C6 H15 N O2 | SMILES: | COCCOC[CH](C)N | InChi: | InChI=1S/C6H15NO2/c1-6(7)5-9-4-3-8-2/h6H,3-5,7H2,1-2H3/t6-/m1/s1 | Definition date: | 2021-07-07 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | (2~{R})-1-(2-methoxyethoxy)propan-2-amine |
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![4SW 4SW](https://data.pdbj.org/pdbjplus/data/cc/svg/4SW.svg) | 4SW | Name: | (2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine | Formula: | C9 H21 N O3 | SMILES: | COCCOC[CH](C)OC[CH](C)N | InChi: | InChI=1S/C9H21NO3/c1-8(10)6-13-9(2)7-12-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9+/m0/s1 | Definition date: | 2021-07-07 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | (2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine |
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![53D 53D](https://data.pdbj.org/pdbjplus/data/cc/svg/53D.svg) | 53D | Name: | 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide | Formula: | C24 H34 F N5 O2 | SMILES: | CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4 | InChi: | InChI=1S/C24H34FN5O2/c1-4-28-10-12-29(13-11-28)22-15-21-18(14-20(22)25)23(31)19(16-30(21)17-6-7-17)24(32)26-8-5-9-27(2)3/h14-17H,4-13H2,1-3H3,(H,26,32) | Definition date: | 2021-08-19 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | 1-cyclopropyl-~{N}-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide |
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![54I 54I](https://data.pdbj.org/pdbjplus/data/cc/svg/54I.svg) | 54I | Name: | (3E)-3-(hydroxyimino)propanoic acid | Formula: | C3 H5 N O3 | SMILES: | O=C(O)CC=NO | InChi: | InChI=1S/C3H5NO3/c5-3(6)1-2-4-7/h2,7H,1H2,(H,5,6)/b4-2+ | Definition date: | 2021-07-15 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | (3E)-3-(hydroxyimino)propanoic acid |
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![95I 95I](https://data.pdbj.org/pdbjplus/data/cc/svg/95I.svg) | 95I | Name: | N-(benzylcarbamothioyl)-L-histidine | Formula: | C14 H16 N4 O2 S | SMILES: | O=C(O)C(NC(=S)NCc1ccccc1)Cc1c[NH]cn1 | InChi: | InChI=1S/C14H16N4O2S/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m0/s1 | Definition date: | 2021-10-04 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | N-(benzylcarbamothioyl)-L-histidine |
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![VAJ VAJ](https://data.pdbj.org/pdbjplus/data/cc/svg/VAJ.svg) | VAJ | Name: | [1,1'-biphenyl]-3,4'-dicarboxylic acid | Formula: | C14 H10 O4 | SMILES: | c2(ccc(c1cc(ccc1)C(=O)O)cc2)C(O)=O | InChi: | InChI=1S/C14H10O4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H,15,16)(H,17,18) | Definition date: | 2020-07-22 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | [1,1'-biphenyl]-3,4'-dicarboxylic acid |
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![VKZ VKZ](https://data.pdbj.org/pdbjplus/data/cc/svg/VKZ.svg) | VKZ | Name: | 4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide | Formula: | C24 H30 Cl Ir N4 O3 S | SMILES: | CC1C(C)C(C)C(C)C1C.Nc2cc[n+]3[Ir](Cl)N(CCc4ccc(cc4)[S](N)(=O)=O)C(=O)c3c2 | InChi: | InChI=1S/C14H16N4O3S.C10H15.ClH.Ir/c15-11-6-8-17-13(9-11)14(19)18-7-5-10-1-3-12(4-2-10)22(16,20)21 | Definition date: | 2021-05-26 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | 4-[2-(4'-azanyl-1-chloranyl-2,3,4,5,6-pentamethyl-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide |
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![VL2 VL2](https://data.pdbj.org/pdbjplus/data/cc/svg/VL2.svg) | VL2 | Name: | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide | Formula: | C24 H28 Cl Ir N4 O5 S | SMILES: | CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2 | InChi: | InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18(20)21)6-8-16-13 | Definition date: | 2021-05-26 | Last modified: | 2021-11-26 | Release date: | 2021-12-01 | Identifier: | 4-[2-(1-chloranyl-2,3,4,5,6-pentamethyl-4'-nitro-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide |
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